Abstract
A particle kinetic energy probability distribution eqn. (5) is lead from Maxwell distribution. Based on the eqn. (5), the proportion of number of the molecules bearing kinetic energy above a certain activation energy is calculated by two methods, and is used to simulate the temperature dependence of chemical reaction rate.
By performing numerical integration of the eqn. (5), it was possible to obtain the result with sufficient accuracy in the range where the activation energy is less than about 40 kJ/mol. However, it was difficult to obtain calculation result with enough precision in the region of activation energy of about 40 kJ/mol or more, from limitation of the time necessary for a calculation practically.
Since the formula (5) is able to be approximated to exponential decay in the high energy region, it could be considered that it was appropriate to approximate the area on the right side of a certain threshold value x = a to the function value f(a) directly. This approximation gave satisfactory results qualitatively in the range of wide activation energy. In this method, it is unnecessary to perform repetitive processing to enlarge processing time, and it is only necessary to read the function value at once. Therefore, for any students, it is effective to examine various conditions while making trial and error.
